7-Benzyloxy-4-trifluoromethylcoumarin
Basic information
- CAS
220001-53-6- Standard SMILES
O=c1cc(C(F)(F)F)c2ccc(OCc3ccccc3)cc2o1- InChIKey
WVKLERKKJXUPIK-UHFFFAOYSA-N- Molecular formula
- C17H11F3O3
- Average molar mass
- 320.26 g/mol
- Monoisotopic mass
- 320.06602869
Overview
a substrate for CYP3A4
Names & identifiers
- Preferred name
- 7-Benzyloxy-4-trifluoromethylcoumarin
- IUPAC
- 7-phenylmethoxy-4-(trifluoromethyl)chromen-2-one
- English name
- 7-Benzyloxy-4-(trifluoromethyl)coumarin
- Molecular formula
- C17H11F3O3
- Molecular weight
- 320.26
Names & synonyms
7-Benzyloxy-4-trifluoromethylcoumarin7-BFCDTXSID20357260RefChem:105849DTXCID80308319220001-53-67-(benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one7-Benzyloxy-4-(trifluoromethyl)coumarin7-phenylmethoxy-4-(trifluoromethyl)chromen-2-oneMFCD015644662H-1-Benzopyran-2-one, 7-(phenylmethoxy)-4-(trifluoromethyl)-7-(Phenylmethoxy)-4-(trifluoromethyl)-2H-1-benzopyran-2-one
Show more names
7-Benzyloxy-4-trifluoromethycoumarin7-Benzyloxy-4-(trifluoromethyl)coumarin|||Y040-0031
7-Benzylozy-4-(trifluoromethyl)coumarinSCHEMBL238751CHEMBL145403orb1945055orb2901810BDBM21150WVKLERKKJXUPIK-UHFFFAOYSA-NC17H11F3O3
Database identifiers
- CAS
220001-53-6- PubChem CID
- 848780
- DTXSID
DTXSID20357260- ChEMBL
CHEMBL145403- EC Number
- 814-366-1
- Nikkaji
- J1.406.191F
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 466
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 402.9 · 402.9±45.0 °C(Predicted)
- Density
- 1.375 · 1.375±0.06 g/cm3(Predicted)
- solubility
- 3 mg/ml; · DMF: 3 mg/ml; DMSO: 1 mg/ml; Ethanol: insol; PBS (pH 7.2): insol
- form
- A solid
- color
- White to off-white
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 280 · P280-P301+P312-P304+P340
- HS Code
- 2932209090 · 2932209090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302+H312+H332 (93.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 30 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2932209090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P280-P301+P312-P304+P340
Chemistry & industry
Pharmacology
Metabolism/Metabolites7-benzyloxy-4-trifluoromethylcoumarin has known human metabolites that include 7-Hydroxy-4-trifluoromethylcourmarin.
Applications
Uses7-Benzyloxy-4-(trifluoromethyl)coumarin is used in the high-throughput fluorometric assay of cytochrome P 450 3A4
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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